Summary

IMPPAT Phytochemical identifier: IMPHY008516

Phytochemical name: Maytansine, N(2')-deacetyl-N(2')-(2-methyl-1-oxopropyl)-(9CI)

Synonymous chemical names:
maytanbutine

External chemical identifiers:
CID:6438456, ChEMBL:CHEMBL502675, FDASRS:UGX4BO6MOQ

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Chemical structure information

SMILES:
CO[C@@H]1/C=C/C=C(C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)NC(=O)O3)C)O2)C)OC(=O)C(N(C(=O)C(C)C)C)C)C)Cl

InChI:
InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)/b13-11+,20-12+/t21-,22?,26+,27-,28+,31+,35+,36+/m1/s1

InChIKey:
RJIVUFYDGYNSNE-BGOHZRNNSA-N

DeepSMILES:
CO[C@@H]/C=C/C=CC)/CcccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)CNC=O)CC)C)))C))C)))))))C)))Cl

Functional groups:
C/C(C)=C/C=C/C, CC(=O)N(C)C, CC(=O)OC, COC, C[C@@]1(C)O[C@H]1C, C[C@@]1(O)CCOC(=O)N1, cCl, cN(C)C(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2

Scaffold Graph/Node level:
OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2

Scaffold Graph level:
CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolactams

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Macrolides

NP Classifier Class: Ansa macrolides

NP-Likeness score: 2.329

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Chemical structure download